Structural Chemistry

, Volume 28, Issue 6, pp 1757–1764 | Cite as

In silico studies of the magnetic octahedral B6 cluster—nitric oxide and [B6 –NO]–O2 interactions

  • E. Chigo-Anota
  • M. Salazar Villanueva
  • S. Valdez
  • M. Castro
Original Research


All-electron calculations based on density functional theory (DFT) for B6 , [B6–NO], and [B6–NO–O2] were done in gas and aqueous phases, in order to validate their feasibility as nanovehicle for drug delivery. The quantum descriptors reveal that the octahedral B6 cluster shows semiconductor and magnetic behavior, low chemical reactivity, and zero polarity. On the other hand, bonding of the NO molecule with the B6 cluster produces a complex where the physic-chemical properties do not suffer drastic alterations, except that the polarity increases and a reduction of the work function takes place. These results suggest that the new [B6–NO] cluster can be applied for some biological function. Furthermore, the interaction between [B6–NO] and O2 generates a geometric transition from octahedron to pentagonal bipyramid, where the NO molecule remains bonded and the O2 molecule is activated in such superoxide cluster.


Octahedral B6 cluster Electronic properties Magnetic properties Work function DFT 



This work was partially supported by projects: VIEP-BUAP (CHAE-ING17-G) and Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP. M. Castro acknowledges financial support provided by DGAPA-UNAM, Project PAPIIT IN-212315, and from Facultad de Química, UNAM, under the PAIP-FQ program.

Supplementary material

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ESM 1 (DOC 5835 kb)


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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  1. 1.Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería QuímicaCiudad UniversitariaPueblaMexico
  2. 2.Facultad de IngenieríaBenemérita Universidad Autónoma de PueblaPueblaMexico
  3. 3.Instituto de Ciencias FísicasUniversidad Nacional Autónoma de MéxicoCuernavacaMexico
  4. 4.Universidad Nacional Autónoma de México-Departamento de Física y Química Teórica, DEPg-Facultad de QuímicaMexico CityMexico

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